Summary

IMPPAT Phytochemical identifier: IMPHY009606

Phytochemical name: Ethyl gallate

Synonymous chemical names:
ethyl gallate, ethylgallate, gallic acid ethyl ester, phyllemblin

External chemical identifiers:
CID:13250, ChEMBL:CHEMBL453196, ChEBI:87247, ZINC:ZINC000000021790, FDASRS:235I6UDD3L, SureChEMBL:SCHEMBL39599, MolPort-001-789-638

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Chemical structure information

SMILES:
CCOC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3

InChIKey:
VFPFQHQNJCMNBZ-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccO)ccc6)O))O

Functional groups:
cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.499

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Chemical structure download